/usr/share/gdis/models/caso4_HH.gin is in gdis-data 0.90-5build1.
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#CaSO4 HH
switch rfo gnorm 0.1
name CaSO4-HH
cell
12.0317 6.9269 12.6712 90 90.27 90
fractional
S -0.002 0.024 0.253
S 0.723 0.191 0.417
S 0.276 0.204 0.087
Ca 0.000 0.015 0.500
Ca 0.718 0.177 0.157
Ca 0.263 0.218 0.337
Ca 0.000 0.000 0.000
O1 0.072 0.156 0.315
O1 0.063 0.898 0.181
O1 -0.079 0.130 0.180
O1 -0.065 0.895 0.325
O1 0.738 0.338 0.333
O1 0.629 0.232 0.489
O1 0.825 0.180 0.486
O1 0.706 -0.003 0.365
O1 0.226 0.364 0.148
O1 0.376 0.244 0.022
O1 0.194 0.131 0.007
O1 0.299 0.042 0.161
O2 0.049 0.503 0.650
O2 0.000 0.349 0.000
H -0.049 0.436 0.039
H -0.021 0.567 0.659
H 0.049 0.400 0.703
space
I 1 2 1
species
Ca 2.00
S 1.36
O1 -0.84
O2 -0.82
H 0.41
end
element
cova Ca 0.1
end
# fitting
observables
weights 27
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 32 33
100 100 100 100 100 100 100 100 100 100
100 100 100 100 100 100 100 100 100 100 100
100000 100000 100000 100000 100000 100000
end
# common
buck inter
Ca core O1 core 1651.39 0.2931 0.00 15.0 0 0 0
buck inter
O1 core O1 core 103585.02 0.2000 25.98 15.0 0 0 0
morse bond
S core O1 core 5.00 1.2000 1.505 0 0 0
three bond
S core O1 core O1 core 15.0 109.47 0 0
# water
buckingham inter
O1 O2 64972.27 0.2146 29.76 15.0 0 0 0
buckingham inter
O2 O2 58213.81 0.2099 30.42 15.0 0 0 0
buckingham inter
Ca O2 1374.31 0.2997 0.00 15.0 0 0 0
buckingham inter
H O1 1009.93 0.1995 4.84 15.0 0 0 0
harmonic bond
H core O2 core 62.6567 0.96 0.0 0 0
three bond
O2 core H core H core 5.0416 104.50 0 0
print 1
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